methyl 7-amino-2-[6-(2-carbonochloridoylcyclopropyl)-4-(1,3-oxazol-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C21H16ClN5O4 — CID 146634903

About methyl 7-amino-2-[6-(2-carbonochloridoylcyclopropyl)-4-(1,3-oxazol-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 7-amino-2-[6-(2-carbonochloridoylcyclopropyl)-4-(1,3-oxazol-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634903) has the molecular formula C21H16ClN5O4 and a molecular weight of 437.84 g/mol. Its IUPAC name is methyl 7-amino-2-[6-(2-carbonochloridoylcyclopropyl)-4-(1,3-oxazol-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 7-amino-2-[6-(2-carbonochloridoylcyclopropyl)-4-(1,3-oxazol-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 146634903
• Molecular Formula: C21H16ClN5O4
• Molecular Weight: 437.84 g/mol
• Exact Mass: 437.09
• IUPAC Name: methyl 7-amino-2-[6-(2-carbonochloridoylcyclopropyl)-4-(1,3-oxazol-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: COC(=O)c1cnc(N)c2[nH]c(-c3cc(-c4ncco4)cc(C4CC4C(=O)Cl)n3)cc12
• InChI: InChI=1S/C21H16ClN5O4/c1-30-21(29)13-8-25-19(23)17-11(13)7-16(27-17)15-5-9(20-24-2-3-31-20)4-14(26-15)10-6-12(10)18(22)28/h2-5,7-8,10,12,27H,6H2,1H3,(H2,23,25)
• InChIKey: LQZUJHXPOGRWKX-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 136.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.84
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-2-[6-(2-carbonochloridoylcyclopropyl)-4-(1,3-oxazol-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of methyl 7-amino-2-[6-(2-carbonochloridoylcyclopropyl)-4-(1,3-oxazol-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634903) is methyl 7-amino-2-[6-(2-carbonochloridoylcyclopropyl)-4-(1,3-oxazol-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for methyl 7-amino-2-[6-(2-carbonochloridoylcyclopropyl)-4-(1,3-oxazol-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for methyl 7-amino-2-[6-(2-carbonochloridoylcyclopropyl)-4-(1,3-oxazol-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N)c2[nH]c(-c3cc(-c4ncco4)cc(C4CC4C(=O)Cl)n3)cc12.

What is the InChIKey of methyl 7-amino-2-[6-(2-carbonochloridoylcyclopropyl)-4-(1,3-oxazol-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is LQZUJHXPOGRWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O4/c1-30-21(29)13-8-25-19(23)17-11(13)7-16(27-17)15-5-9(20-24-2-3-31-20)4-14(26-15)10-6-12(10)18(22)28/h2-5,7-8,10,12,27H,6H2,1H3,(H2,23,25).

What are the key properties of methyl 7-amino-2-[6-(2-carbonochloridoylcyclopropyl)-4-(1,3-oxazol-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

methyl 7-amino-2-[6-(2-carbonochloridoylcyclopropyl)-4-(1,3-oxazol-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 437.84 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-amino-2-[6-(2-carbonochloridoylcyclopropyl)-4-(1,3-oxazol-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).